4-[4-[4-[(E)-hydroxyiminomethyl]-1-phenylpyrazol-3-yl]-5-methyltriazol-1-yl]benzoic acid

C20H16N6O3 — CID 162665221

IUPAC4-[4-[4-[(E)-hydroxyiminomethyl]-1-phenylpyrazol-3-yl]-5-methyltriazol-1-yl]benzoic acid
SMILESCc1c(-c2nn(-c3ccccc3)cc2/C=N/O)nnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H16N6O3/c1-13-18(22-24-26(13)17-9-7-14(8-10-17)20(27)28)19-15(11-21-29)12-25(23-19)16-5-3-2-4-6-16/h2-12,29H,1H3,(H,27,28)/b21-11+
InChIKeyGTVGUYLLAFHOLS-SRZZPIQSSA-N
MW388.39 g/mol
LogP2.93
Rot. Bonds5

About 4-[4-[4-[(E)-hydroxyiminomethyl]-1-phenylpyrazol-3-yl]-5-methyltriazol-1-yl]benzoic acid

4-[4-[4-[(E)-hydroxyiminomethyl]-1-phenylpyrazol-3-yl]-5-methyltriazol-1-yl]benzoic acid (PubChem CID 162665221) has the molecular formula C20H16N6O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is 4-[4-[4-[(E)-hydroxyiminomethyl]-1-phenylpyrazol-3-yl]-5-methyltriazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[4-[(E)-hydroxyiminomethyl]-1-phenylpyrazol-3-yl]-5-methyltriazol-1-yl]benzoic acid
PubChem CID162665221
Molecular FormulaC20H16N6O3
Molecular Weight388.39 g/mol
Exact Mass388.13
IUPAC Name4-[4-[4-[(E)-hydroxyiminomethyl]-1-phenylpyrazol-3-yl]-5-methyltriazol-1-yl]benzoic acid
SMILESCc1c(-c2nn(-c3ccccc3)cc2/C=N/O)nnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H16N6O3/c1-13-18(22-24-26(13)17-9-7-14(8-10-17)20(27)28)19-15(11-21-29)12-25(23-19)16-5-3-2-4-6-16/h2-12,29H,1H3,(H,27,28)/b21-11+
InChIKeyGTVGUYLLAFHOLS-SRZZPIQSSA-N
XLogP2.93
TPSA118.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-Cyclohexyl-2-methylpyrazolo[4,3-b]indole-7-carboxylic acid
CID 157037881
4-(1H-pyrazol-1-yl)benzoic acid
CID 736527
3-[1-[4-[4-Ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid
CID 132211892
4-Cyclopentyl-2-methylpyrazolo[4,3-b]indole-7-carboxylic acid
CID 157037428
2-Methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-b]indole-7-carboxylic acid
CID 157037779
4-(5-phenyltriazol-1-yl)benzoic Acid
CID 7996463
4-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 2360654
4-[(6E)-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[c]pyrazol-1-yl]benzoic acid
CID 6215810
4-[(6Z)-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]benzoic acid
CID 44825344
2-[1-(1-Benzoylpyrrolidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid
CID 122191474
4-[1-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid
CID 132211926
SOCE inhibitor 1
CID 132212016

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(E)-hydroxyiminomethyl]-1-phenylpyrazol-3-yl]-5-methyltriazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-[4-[(E)-hydroxyiminomethyl]-1-phenylpyrazol-3-yl]-5-methyltriazol-1-yl]benzoic acid (CID 162665221) is 4-[4-[4-[(E)-hydroxyiminomethyl]-1-phenylpyrazol-3-yl]-5-methyltriazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[4-[(E)-hydroxyiminomethyl]-1-phenylpyrazol-3-yl]-5-methyltriazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[4-[(E)-hydroxyiminomethyl]-1-phenylpyrazol-3-yl]-5-methyltriazol-1-yl]benzoic acid is Cc1c(-c2nn(-c3ccccc3)cc2/C=N/O)nnn1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-[4-[(E)-hydroxyiminomethyl]-1-phenylpyrazol-3-yl]-5-methyltriazol-1-yl]benzoic acid?
The InChIKey is GTVGUYLLAFHOLS-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H16N6O3/c1-13-18(22-24-26(13)17-9-7-14(8-10-17)20(27)28)19-15(11-21-29)12-25(23-19)16-5-3-2-4-6-16/h2-12,29H,1H3,(H,27,28)/b21-11+.
What are the key properties of 4-[4-[4-[(E)-hydroxyiminomethyl]-1-phenylpyrazol-3-yl]-5-methyltriazol-1-yl]benzoic acid?
4-[4-[4-[(E)-hydroxyiminomethyl]-1-phenylpyrazol-3-yl]-5-methyltriazol-1-yl]benzoic acid has a molecular weight of 388.39 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(E)-hydroxyiminomethyl]-1-phenylpyrazol-3-yl]-5-methyltriazol-1-yl]benzoic acid is sourced from PubChem (CID 162665221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).